2-[(4-cyclohexyl-1,4-diazepan-1-yl)methyl]-4-hydroxyquinoline-6-carboxamide

• ChemBase编号: 829574
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c12c(nc(cc2O)CN2CCN(C3CCCCC3)CCC2)ccc(c1)C(=O)N
• Canonical SMILES: NC(=O)c1ccc2c(c1)c(O)cc(n2)CN1CCCN(CC1)C1CCCCC1
• InChI: InChI=1S/C22H30N4O2/c23-22(28)16-7-8-20-19(13-16)21(27)14-17(24-20)15-25-9-4-10-26(12-11-25)18-5-2-1-3-6-18/h7-8,13-14,18H,1-6,9-12,15H2,(H2,23,28)(H,24,27)
• InChIKey: HCDGXUXWIUEIIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-cyclohexyl-1,4-diazepan-1-yl)methyl]-4-hydroxyquinoline-6-carboxamide
• IUPAC传统名: 2-[(4-cyclohexyl-1,4-diazepan-1-yl)methyl]-4-hydroxyquinoline-6-carboxamide
• 别名: 2-[(4-cyclohexyl-1,4-diazepan-1-yl)methyl]-4-hydroxyquinoline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.392114
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0492562
• LogD (pH = 7.4): -0.04819446
• Log P: 1.6615782
• 摩尔折射率: 110.9888 cm^3
• 极化性: 44.08073 Å^3
• 极化表面积: 82.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.53
• LOG S: -4.15
• 极化表面积: 82.69 Å^2
• 可自由旋转的化学键: 4